2-(1,2-Dihydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

Details

• Internal ID: 52263e99-d62b-49cf-ad51-a7beccbdde6c
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines
• IUPAC Name: 2-(1,2-dihydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
• SMILES (Canonical): C(C1C(C(C(N1)C(CO)O)O)O)O
• SMILES (Isomeric): C(C1C(C(C(N1)C(CO)O)O)O)O
• InChI: InChI=1S/C7H15NO5/c9-1-3-6(12)7(13)5(8-3)4(11)2-10/h3-13H,1-2H2
• InChI Key: ZJRUOSSQTZGFJV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₅NO₅
• Molecular Weight: 193.20 g/mol
• Exact Mass: 193.09502258 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: -2.40

Synonyms

• 921192-41-8
• DTXSID10580429
• PD180170

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.92%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.98%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.21%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.05%	98.95%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	82.14%	94.55%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.73%	97.23%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.47%	97.29%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.41%	92.88%

Plants that contains it

• Hyacinthoides hispanica
• Muscari armeniacum

Cross-Links

• PubChem: 15953622
• LOTUS: LTS0011410
• wikiData: Q82471263